Tetrabromohydroquinone

Details

• Internal ID: 63f8d897-0434-4cb8-8bb0-02808b585a29
• Taxonomy: Benzenoids > Phenols > 1,4-dihydroxy-2-halobenzenoids
• IUPAC Name: 2,3,5,6-tetrabromobenzene-1,4-diol
• SMILES (Canonical): C1(=C(C(=C(C(=C1Br)Br)O)Br)Br)O
• SMILES (Isomeric): C1(=C(C(=C(C(=C1Br)Br)O)Br)Br)O
• InChI: InChI=1S/C6H2Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12H
• InChI Key: DTFQULSULHRJOA-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₂Br₄O₂
• Molecular Weight: 425.69 g/mol
• Exact Mass: 425.67473 g/mol
• Topological Polar Surface Area (TPSA): 40.50 Ų
• XlogP: 4.00
• Atomic LogP (AlogP): 4.15
• H-Bond Acceptor: 2
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 2641-89-6
• 2,3,5,6-tetrabromobenzene-1,4-diol
• 2,3,5,6-Tetrabromohydroquinone
• 1,4-Benzenediol, 2,3,5,6-tetrabromo-
• tetrabromobenzene-1,4-diol
• Tetrabromoquinol
• EINECS 220-142-9
• Tetrabromohydroquinone, 98%
• SCHEMBL48572
• DTXSID50870992
• GEO-02233
• MFCD00013970
• NSC508878
• AKOS005258400
• 2,3,5,6-tetrabromo-1,4-benzenediol
• NSC 508878
• NSC-508878
• 1,4-Benzenediol,2,3,5,6-tetrabromo-
• AS-62651
• 1,2,4,5-Tetrabromo-3,6-dihydroxybenzene
• CS-0204356
• FT-0634422
• T1790
• D92527
• AE-848/01484015
• 2-AMINO-5-METHYLPHENYBORONICACID,PINACOLESTER
• J-016418
• Q1402834
• InChI=1/C6H2Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11/h11-12

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9945	99.45%
Caco-2	-	0.5420	54.20%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.6857	68.57%
Subcellular localzation	Mitochondria	0.8597	85.97%
OATP2B1 inhibitior	-	0.8618	86.18%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9223	92.23%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.8056	80.56%
P-glycoprotein inhibitior	-	0.9636	96.36%
P-glycoprotein substrate	-	0.9943	99.43%
CYP3A4 substrate	-	0.7994	79.94%
CYP2C9 substrate	-	0.6786	67.86%
CYP2D6 substrate	-	0.6944	69.44%
CYP3A4 inhibition	-	0.7948	79.48%
CYP2C9 inhibition	+	0.7416	74.16%
CYP2C19 inhibition	+	0.6236	62.36%
CYP2D6 inhibition	-	0.9393	93.93%
CYP1A2 inhibition	+	0.7685	76.85%
CYP2C8 inhibition	-	0.9623	96.23%
CYP inhibitory promiscuity	+	0.5188	51.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.5638	56.38%
Carcinogenicity (trinary)	Non-required	0.5114	51.14%
Eye corrosion	+	0.9686	96.86%
Eye irritation	+	0.9841	98.41%
Skin irritation	+	0.8736	87.36%
Skin corrosion	+	0.5537	55.37%
Ames mutagenesis	-	0.9200	92.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6682	66.82%
Micronuclear	+	0.5175	51.75%
Hepatotoxicity	+	0.9000	90.00%
skin sensitisation	+	0.9401	94.01%
Respiratory toxicity	-	0.8889	88.89%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	-	0.8250	82.50%
Nephrotoxicity	-	0.5903	59.03%
Acute Oral Toxicity (c)	III	0.6962	69.62%
Estrogen receptor binding	-	0.5000	50.00%
Androgen receptor binding	-	0.6959	69.59%
Thyroid receptor binding	-	0.5631	56.31%
Glucocorticoid receptor binding	-	0.5620	56.20%
Aromatase binding	-	0.7269	72.69%
PPAR gamma	+	0.6828	68.28%
Honey bee toxicity	-	0.9636	96.36%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9471	94.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.07%	91.11%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 75840
• LOTUS: LTS0165125
• wikiData: Q1402834